N-[(4-fluorophenyl)methyl]-3-[1-(1H-indole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 503469
• Molecular Formular: C24H26FN3O2
• Molecular Mass: 407.4805432
• Monoisotopic Mass: 407.20090531
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C24H26FN3O2/c25-21-5-1-18(2-6-21)16-27-23(29)8-3-17-10-13-28(14-11-17)24(30)20-4-7-22-19(15-20)9-12-26-22/h1-2,4-7,9,12,15,17,26H,3,8,10-11,13-14,16H2,(H,27,29)
• InChIKey: VBMSPCBXHHTUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[1-(1H-indole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(1H-indole-5-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6790905
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3601892
• LogD (pH = 7.4): 3.3601894
• Log P: 3.3601894
• Molar Refractivity: 115.1222 cm^3
• Polarizability: 44.655407 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -6.15
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6